methyl 4-[(4-aminonaphthalen-1-yl)oxy]butanoate

• ChemBase ID: 237635
• Molecular Formular: C15H17NO3
• Molecular Mass: 259.30038
• Monoisotopic Mass: 259.12084341
• SMILES: c12c(c(ccc1N)OCCCC(=O)OC)cccc2
• Canonical SMILES: COC(=O)CCCOc1ccc(c2c1cccc2)N
• InChI: InChI=1S/C15H17NO3/c1-18-15(17)7-4-10-19-14-9-8-13(16)11-5-2-3-6-12(11)14/h2-3,5-6,8-9H,4,7,10,16H2,1H3
• InChIKey: KVCRWKZGUXWJMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[(4-aminonaphthalen-1-yl)oxy]butanoate
• IUPAC Traditional name: methyl 4-[(4-aminonaphthalen-1-yl)oxy]butanoate
• Synonyms: methyl 4-[(4-aminonaphthalen-1-yl)oxy]butanoate

Database IDs

• MDL Number: MFCD18608096
• PubChem SID: 164293545
• PubChem CID: 63690817

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0704017
• LogD (pH = 7.4): 2.1249347
• Log P: 2.1256766
• Molar Refractivity: 73.9799 cm^3
• Polarizability: 29.625536 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C
• Hydrophobicity(logP): 2.607

Product Information

• Purity: 95%